8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide

C14H27NOS — CID 66233762

IUPAC8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
SMILESCC1CCS(=O)C2CC(C(C)(C)C)CCC2N1
InChIInChI=1S/C14H27NOS/c1-10-7-8-17(16)13-9-11(14(2,3)4)5-6-12(13)15-10/h10-13,15H,5-9H2,1-4H3
InChIKeyWVLJDVCXNUQNEF-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.70
Rot. Bonds

About 8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide

8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide (PubChem CID 66233762) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide.

Molecular Properties

Compound Name8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
PubChem CID66233762
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
SMILESCC1CCS(=O)C2CC(C(C)(C)C)CCC2N1
InChIInChI=1S/C14H27NOS/c1-10-7-8-17(16)13-9-11(14(2,3)4)5-6-12(13)15-10/h10-13,15H,5-9H2,1-4H3
InChIKeyWVLJDVCXNUQNEF-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide?
The IUPAC name of 8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide (CID 66233762) is 8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide.
What is the SMILES notation for 8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide?
The canonical SMILES for 8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide is CC1CCS(=O)C2CC(C(C)(C)C)CCC2N1.
What is the InChIKey of 8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide?
The InChIKey is WVLJDVCXNUQNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-10-7-8-17(16)13-9-11(14(2,3)4)5-6-12(13)15-10/h10-13,15H,5-9H2,1-4H3.
What are the key properties of 8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide?
8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide has a molecular weight of 257.44 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide is sourced from PubChem (CID 66233762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).